[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate

C17H14F2N2O4S — CID 27065853

IUPAC[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
SMILESNC(=O)CSc1ccccc1C(=O)OCC(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C17H14F2N2O4S/c18-12-6-5-10(7-13(12)19)21-16(23)8-25-17(24)11-3-1-2-4-14(11)26-9-15(20)22/h1-7H,8-9H2,(H2,20,22)(H,21,23)
InChIKeyVQVCBXXKPQAMSA-UHFFFAOYSA-N
MW380.37 g/mol
LogP2.34
Rot. Bonds7

About [2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate

[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate (PubChem CID 27065853) has the molecular formula C17H14F2N2O4S and a molecular weight of 380.37 g/mol. Its IUPAC name is [2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate.

Molecular Properties

Compound Name[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
PubChem CID27065853
Molecular FormulaC17H14F2N2O4S
Molecular Weight380.37 g/mol
Exact Mass380.06
IUPAC Name[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
SMILESNC(=O)CSc1ccccc1C(=O)OCC(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C17H14F2N2O4S/c18-12-6-5-10(7-13(12)19)21-16(23)8-25-17(24)11-3-1-2-4-14(11)26-9-15(20)22/h1-7H,8-9H2,(H2,20,22)(H,21,23)
InChIKeyVQVCBXXKPQAMSA-UHFFFAOYSA-N
XLogP2.34
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 27065875
[2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 29142837
[2-(4-nitroanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 27066025
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)benzoate
CID 2335239
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 40955708
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 16502162
(2-anilino-2-oxoethyl) 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106297
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 7605456
[2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate
CID 42104493
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 27066501
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 42114273
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 18075540

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
The IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate (CID 27065853) is [2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate.
What is the SMILES notation for [2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
The canonical SMILES for [2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate is NC(=O)CSc1ccccc1C(=O)OCC(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of [2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
The InChIKey is VQVCBXXKPQAMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N2O4S/c18-12-6-5-10(7-13(12)19)21-16(23)8-25-17(24)11-3-1-2-4-14(11)26-9-15(20)22/h1-7H,8-9H2,(H2,20,22)(H,21,23).
What are the key properties of [2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate has a molecular weight of 380.37 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate is sourced from PubChem (CID 27065853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).